2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 741590
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(CC(=O)N2CCC3(CC2)CCOCC3)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H26N4O2/c1-12-14(13(2)20-16(18)19-12)11-15(22)21-7-3-17(4-8-21)5-9-23-10-6-17/h3-11H2,1-2H3,(H2,18,19,20)
• InChIKey: HXMGGISWKJWWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 4,6-dimethyl-5-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.115747504
• LogD (pH = 7.4): 0.052761927
• Log P: 0.055409685
• 摩尔折射率: 90.1899 cm^3
• 极化性: 33.92131 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.96
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 2